2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C15H24N2O3 — CID 2872348

IUPAC2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(C)C(C(=O)O)C(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C15H24N2O3/c1-10-8-11(2)13(15(19)20)12(9-10)14(18)17-6-4-16(3)5-7-17/h8,11-13H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyWWKUJJPNJHOTEE-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.06
Rot. Bonds2

About 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2872348) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2872348
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(C)C(C(=O)O)C(C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C15H24N2O3/c1-10-8-11(2)13(15(19)20)12(9-10)14(18)17-6-4-16(3)5-7-17/h8,11-13H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyWWKUJJPNJHOTEE-UHFFFAOYSA-N
XLogP1.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 2872348) is 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is CC1=CC(C)C(C(=O)O)C(C(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WWKUJJPNJHOTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10-8-11(2)13(15(19)20)12(9-10)14(18)17-6-4-16(3)5-7-17/h8,11-13H,4-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2872348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).